[
  {
    "molid": "mol1610",
    "smiles": "NC(=O)c1cnc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cnc(N)nc1",
        "std_free_energy": -8.242292404174805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1cnc(N)[nH+]c1",
        "std_free_energy": 0.14226274192333221,
        "relative_population": 0.4751666567653768
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1cnc([NH3+])nc1",
        "std_free_energy": 0.04284757003188133,
        "relative_population": 0.5248333432346232
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]